Input files and parameters

CIF files help

Started by petersbk

Replies: 3
Views: 12,092

July 06, 2019, 04:24:19 PM
by David Dubbeldam

steele wall potential for wall-fluid interaction.

Started by nithin1532

Replies: 1
Views: 6,978

July 06, 2019, 04:09:22 PM
by David Dubbeldam

Understanding the Framework option

Started by shivanand

Replies: 1
Views: 7,653

July 06, 2019, 04:05:43 PM
by David Dubbeldam

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 15,774

April 23, 2019, 02:02:41 PM
by petersbk

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 10,911

January 28, 2019, 07:57:40 PM
by David Dubbeldam

Single Point Energy Calculation?

Started by sen

Replies: 1
Views: 7,061

January 17, 2019, 04:58:36 PM
by David Dubbeldam

Configuration Files

Started by arsgk

Replies: 1
Views: 7,116

November 26, 2018, 06:54:08 PM
by David Dubbeldam

PartionFunction in Reactive Ensemble

Started by Junran Lu

Replies: 2
Views: 8,016

November 13, 2018, 03:59:12 AM
by Junran Lu

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 9,047

November 12, 2018, 11:42:57 AM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 9,275

October 01, 2018, 08:06:52 PM
by ae213

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 15,631

September 29, 2018, 06:50:46 AM
by David Dubbeldam

MOF structure is distroyed at end of simulation+ No saturation point in isotherm

Started by reshmajose

Replies: 3
Views: 9,785

June 04, 2018, 01:39:19 PM
by Pezhman Zarabadi-Poor

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 10,145

May 14, 2018, 08:18:21 AM
by zjuhjx

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 7,943

May 08, 2018, 01:38:05 PM
by David Dubbeldam

Makegrid

Started by Daqiang

Replies: 1
Views: 8,263

April 25, 2018, 06:00:05 PM
by David Dubbeldam

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 8,570

April 25, 2018, 05:59:16 PM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 9,240

April 13, 2018, 09:14:46 AM
by David Dubbeldam

Minimization

Started by Junran Lu

Replies: 2
Views: 8,691

April 10, 2018, 04:35:53 AM
by Junran Lu

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 8,055

March 28, 2018, 09:18:16 PM
by David Dubbeldam

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 12,152

March 22, 2018, 02:47:47 AM
by Junran Lu